AN ABINITIO STUDY OF THE UNIMOLECULAR DECOMPOSITION MECHANISM OF FORMAMIDINE - 4-31G CHARACTERIZATION OF POTENTIAL-ENERGY HYPERSURFACE

Ab initio MO calculations have been carried out for the unimolecular decomposition of formamidine. The Hartree-Fock method in LCAO approximation with the 4-31G basis set was used. The 4-31G potential hypersurface has been further studied. The stationary points (R, TS, and P) were localized. A reaction analysis by correlation of bond-order indices and localized molecular orbitals demonstrated that the decomposition is an asynchronous process. The TS can be described as four-membered ring.